Advanced Materials Search¶
The steps for performing advanced searche for Materials are illustrated in the animation below.
We use the advanced search query builder to construct a query that filters the large dataset of materials (over 4000 entries) according to the formula ("Al"), unit cell volume (less than "80" in cubic Angstroms) and tags containing a certain keyword ("high pressure").
Searchable Properties¶
The following materials keywords are available.
Generic Keywords¶
Generic keywords present for all materials are described below. These can also be referred to as descriptive properties.
| Keyword | Description |
|---|---|
| name | Name of the Material |
| formula | Chemical formula, for example "CaTiO3" |
| latticeType | The Bravais lattice type of the crystal structure under consideration |
| model | The theoretical model employed to calculate the materials properties |
| method | The computational method implementing the above model |
| spaceGroupSymbol | The space group symbol describing the symmetry elements present in the crystal structure, e.g. "Fd-3m" |
| volume | The volume of the unit cell of the structure, in units of angstrom^3 |
| density | The density of the crystal structure, in units of g/cm^3 |
| owner | The Account name which owns the material under consideration |
| tags | Descriptive metadata tags added to the material entry by the user |
Properties¶
Characteristic properties present for materials after the corresponding calculation(s) are done are described below and in the corresponding page.
| Property | Description |
|---|---|
| pressure | External pressure in kbar |
| total_energy | Total internal energy of the system in eV |
| band_gaps:direct | The direct band gap in eV |
| band_gaps:indirect | The indirect band gap in eV |
| band_structure | The availability of electronic bandstructure data (boolean) |
| density_of_states | The availability of electronic density of states data (boolean) |